4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide

C30H28N2O3S — CID 177019345

IUPAC4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cc(-c3ccc(C4COC4)c(-c4ccccc4)c3)ccn2)cc1S(C)=O
InChIInChI=1S/C30H28N2O3S/c1-20-8-9-24(16-29(20)36(2)34)30(33)32-17-26-14-23(12-13-31-26)22-10-11-27(25-18-35-19-25)28(15-22)21-6-4-3-5-7-21/h3-16,25H,17-19H2,1-2H3,(H,32,33)
InChIKeyCVKDMZZWGUTTPY-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.51
Rot. Bonds7

About 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide

4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide (PubChem CID 177019345) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
PubChem CID177019345
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC Name4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
SMILESCc1ccc(C(=O)NCc2cc(-c3ccc(C4COC4)c(-c4ccccc4)c3)ccn2)cc1S(C)=O
InChIInChI=1S/C30H28N2O3S/c1-20-8-9-24(16-29(20)36(2)34)30(33)32-17-26-14-23(12-13-31-26)22-10-11-27(25-18-35-19-25)28(15-22)21-6-4-3-5-7-21/h3-16,25H,17-19H2,1-2H3,(H,32,33)
InChIKeyCVKDMZZWGUTTPY-UHFFFAOYSA-N
XLogP5.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
CID 177019495
N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019387
N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019605
N-[[4-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 177019414
(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019493
N-[[2-[6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-[(S)-methylsulfinyl]benzamide
CID 176665609
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
N-[[4-[3-[6-(dimethylamino)-2-pyridinyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019434
N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019310
N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide?
The IUPAC name of 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide (CID 177019345) is 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide is Cc1ccc(C(=O)NCc2cc(-c3ccc(C4COC4)c(-c4ccccc4)c3)ccn2)cc1S(C)=O.
What is the InChIKey of 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide?
The InChIKey is CVKDMZZWGUTTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-20-8-9-24(16-29(20)36(2)34)30(33)32-17-26-14-23(12-13-31-26)22-10-11-27(25-18-35-19-25)28(15-22)21-6-4-3-5-7-21/h3-16,25H,17-19H2,1-2H3,(H,32,33).
What are the key properties of 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide?
4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide has a molecular weight of 496.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 177019345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).